egonol-9(Z),12(Z)linoleate
PubChem CID: 56598866
Connections displayed (default: 10).
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| Compound Synonyms | egonol-9(Z),12(Z)linoleate, CHEMBL1834806, CHEBI:69546, Egonol-9(Z),12(Z)-Linoleate, DTXSID001112484, BDBM50355395, Q27137885, 1336884-95-7, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate, 9,12-Octadecadienoic acid (9Z,12Z)-, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl ester |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, P22303 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 11.1 |
| Molecular Formula | C37H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHCDDUNWYVJRPS-NQLNTKRDSA-N |
| Fcsp3 | 0.4864864864864865 |
| Logs | -3.504 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.833 |
| Compound Name | egonol-9(Z),12(Z)linoleate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.33670653488372 |
| Inchi | InChI=1S/C37H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h7-8,10-11,21-22,24-27H,3-6,9,12-20,23,28H2,1-2H3/b8-7-,11-10- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all